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The Journal of Physical Chemistry. B|April 17, 2010
Vertical ionization potentials of nucleobases in a fully solvated DNA environmentEmilie Cauët, Marat Valiev, John H WeareJournal of the American Chemical Society|December 31, 2013
QM/MM simulation (B3LYP) of the RNase A cleavage-transesterification reaction supports a triester A(N) + D(N) associative mechanism with an O2' H internal proton transferBrigitta Elsässer, Gregor Fels, John H WeareJournal of the American Chemical Society|February 28, 2009
A dianionic phosphorane intermediate and transition states in an associative A(N)+D(N) mechanism for the ribonucleaseA hydrolysis reactionBrigitta Elsässer, Marat Valiev, John H WeareGeochemical Transactions|November 1, 2017
Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulationsYing Chen, Eric J Bylaska, John H WeareThe Journal of Physical Chemistry. A|January 19, 2010
First principles simulation of the bonding, vibrational, and electronic properties of the hydration shells of the high-spin Fe(3+) ion in aqueous solutionsStuart A Bogatko, Eric J Bylaska, John H WeareThe Journal of Chemical Physics|August 24, 2013
Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representationsEric J Bylaska, Jonathan Q Weare, John H WeareJournal of the American Chemical Society|August 14, 2003
The role of the putative catalytic base in the phosphoryl transfer reaction in a protein kinase: first-principles calculationsMarat Valiev, R Kawai, Joseph A Adams, et al.The Journal of Chemical Physics|March 17, 2007
Structure and dynamics of the hydration shells of the Al3+ ionEric J Bylaska, Marat Valiev, James R Rustad, et al.Inorganic Chemistry|October 6, 2012
Ion association in AlCl3 aqueous solutions from constrained first-principles molecular dynamicsEmilie Cauët, Stuart A Bogatko, Eric J Bylaska, et al.The Journal of Physical Chemistry. B|November 7, 2007
Phosphorylation reaction in cAPK protein kinase-free energy quantum mechanical/molecular mechanics simulationsMarat Valiev, Jie Yang, Joseph A Adams, et al.Pageof 2